precursor

Showing entry for Malvidin

Identification

PhytoHub ID
PHUB001455
Name
Malvidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
331.299
Monoisotopic Mass
331.081229243
Chemical Formula
C17H15O7
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
KZMACGJDUUWFCH-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.30e-02 g/l
LogS (ALOGPS)
-4.20
LogP (ALOGPS)
2.58
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
112.52000000000002
Refractivity
95.05859999999998
Polarizability
33.1013052898528
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-4.612156909893124
pKa (strongest acidic)
5.988279410536375
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0829000000-24304228e492311b8e452017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-0udj-2133095000-bf7b2e963dbb6ffddce02017-10-06View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 23V, positivesplash10-015a-0089000000-22ccf9b2a85e42312c622020-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 23V, positivesplash10-014j-0096000000-498d111a0036d3455fd52020-07-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-e42af2eecba202ac1e212016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0009000000-bfc7a20ebdce00c01d442016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1935000000-fbf90d73b99d0d0a37422016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-bde50ef648e0e98b80882016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-511d9f4f98ba1b35ad942016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5933000000-a23e3ce7963f2c0aede82016-08-03View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Malvidin MalvidinhumanurineunchangedNo dataNo data<1%C17H15O7331.081229243 Publications
Malvidin Malvidin glucuronidehumanplasma, urinehost metabolism1h-3h<20 nmol/L<1%C23H23O13507.113317221 Detailed Intervention Studies Publications
Malvidin-3-O-glucoside Malvidinin vitro (human) in vitro (pig)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC17H15O7331.081229243 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Malvidin MalvidinAgeNo effect
Malvidin MalvidinBmiNo effect
Malvidin MalvidinEthnicityNo effect
Malvidin MalvidinGenotypeNo effect
Malvidin MalvidinHealth_statusNo effect
Malvidin MalvidinMicrobiotaNo effect
Malvidin MalvidinSexNo effect
Malvidin MalvidinSmokingNo effect
Malvidin Malvidin glucuronideAgeNot studied
Malvidin Malvidin glucuronideBmiNot studied
Malvidin Malvidin glucuronideEthnicityNot studied
Malvidin Malvidin glucuronideGenotypeNot studied
Malvidin Malvidin glucuronideHealth_statusNot studied
Malvidin Malvidin glucuronideMicrobiotaNot studied
Malvidin Malvidin glucuronideSexNot studied
Malvidin Malvidin glucuronideSmokingNot studied
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